2-bromo-3-fluoro-4-prop-2-enoxybenzoic acid

C10H8BrFO3 — CID 107540612

IUPAC2-bromo-3-fluoro-4-prop-2-enoxybenzoic acid
SMILESC=CCOc1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C10H8BrFO3/c1-2-5-15-7-4-3-6(10(13)14)8(11)9(7)12/h2-4H,1,5H2,(H,13,14)
InChIKeyDTTAGJDMHCHKMV-UHFFFAOYSA-N
MW275.07 g/mol
LogP2.85
Rot. Bonds4

About 2-bromo-3-fluoro-4-prop-2-enoxybenzoic acid

2-bromo-3-fluoro-4-prop-2-enoxybenzoic acid (PubChem CID 107540612) has the molecular formula C10H8BrFO3 and a molecular weight of 275.07 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-prop-2-enoxybenzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-prop-2-enoxybenzoic acid
PubChem CID107540612
Molecular FormulaC10H8BrFO3
Molecular Weight275.07 g/mol
Exact Mass273.96
IUPAC Name2-bromo-3-fluoro-4-prop-2-enoxybenzoic acid
SMILESC=CCOc1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C10H8BrFO3/c1-2-5-15-7-4-3-6(10(13)14)8(11)9(7)12/h2-4H,1,5H2,(H,13,14)
InChIKeyDTTAGJDMHCHKMV-UHFFFAOYSA-N
XLogP2.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.07
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-prop-2-enoxybenzoic acid
CID 63674181
5-(4-fluorophenyl)-2-prop-2-enoxybenzoic acid
CID 21416446
2-bromo-3-fluoro-4-(2-phenoxyethoxy)benzoic acid
CID 107540662
2-bromo-4-(3,3-dimethylbutoxy)-3-fluorobenzoic acid
CID 107540754
2-bromo-4-(2-cyclopropylethoxy)-3-fluorobenzoic acid
CID 106206412
4-methyl-6-prop-2-enoxybenzene-1,3-dicarboxylic acid
CID 174467591
2-bromo-3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid
CID 107540785
2-prop-2-enoxybenzoic acid;hydrochloride
CID 70025071
CID 70191473
CID 70191473
2-bromo-3,4-difluorobenzoic acid
CID 22621204
4-methyl-2-prop-2-enoxybenzoic acid
CID 23510388
2-prop-2-enoxy-5-(2,2,2-trifluoroethoxy)benzoic acid
CID 23035279

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-prop-2-enoxybenzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-prop-2-enoxybenzoic acid (CID 107540612) is 2-bromo-3-fluoro-4-prop-2-enoxybenzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-prop-2-enoxybenzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-prop-2-enoxybenzoic acid is C=CCOc1ccc(C(=O)O)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-prop-2-enoxybenzoic acid?
The InChIKey is DTTAGJDMHCHKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFO3/c1-2-5-15-7-4-3-6(10(13)14)8(11)9(7)12/h2-4H,1,5H2,(H,13,14).
What are the key properties of 2-bromo-3-fluoro-4-prop-2-enoxybenzoic acid?
2-bromo-3-fluoro-4-prop-2-enoxybenzoic acid has a molecular weight of 275.07 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-prop-2-enoxybenzoic acid is sourced from PubChem (CID 107540612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).